HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 8.383 | 16.234 | 14.544 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.435 | 15.476 | 14.494 | 90.00 | 90.00 | 90.00 | -1362.956 eV | 0.94% | Download CIF |
| MACE-OFF | Pbca (61) | 8.184 | 15.981 | 14.019 | 90.00 | 90.00 | 90.00 | -157583.788 kJ/mol | 1.26% | Download CIF |
| UMA Best | Pbca (61) | 8.380 | 16.161 | 14.177 | 90.00 | 90.00 | 90.00 | -1357.708 eV | 0.50% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.456 | 15.438 | 14.480 | 90.00 | 90.00 | 90.00 | -1362.968 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.232 | 16.246 | 13.774 | 90.00 | 90.00 | 90.00 | -157583.683 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.369 | 16.205 | 14.089 | 90.00 | 90.00 | 90.00 | -1357.644 eV | 0.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.